A1B5Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.79Å | |
| S | C1 | sing | 1.76Å | 1.75Å | |
| C1 | C2 | doub | 1.34Å | 1.35Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.70Å | Aromatic |
| C3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| O | C6 | doub | 1.21Å | 1.22Å | |
| C6 | N | sing | 1.35Å | 1.35Å | |
| N | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.32Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N | C12 | sing | 1.47Å | 1.47Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 103.5° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 126.0° | 122.6° |
| S | C1 | C4 | 121.2° | 122.6° |
| C1 | C2 | S1 | 111.2° | 109.6° |
| C2 | C1 | C4 | 112.8° | 114.8° |
| C1 | C2 | H4 | 124.4° | 125.2° |
| C2 | S1 | C3 | 92.6° | 91.1° |
| S1 | C2 | H4 | 124.4° | 125.2° |
| S1 | C3 | C4 | 112.3° | 109.7° |
| S1 | C3 | H5 | 123.8° | 125.1° |
| C3 | C4 | C1 | 111.0° | 114.9° |
| C3 | C4 | C5 | 123.5° | 122.5° |
| C4 | C3 | H5 | 123.8° | 125.2° |
| C1 | C4 | C5 | 125.5° | 122.6° |
| C4 | C5 | C6 | 115.9° | 109.5° |
| C4 | C5 | H7 | 107.9° | 109.5° |
| C4 | C5 | H6 | 107.9° | 109.5° |
| C5 | C6 | O | 121.1° | 120.0° |
| C5 | C6 | N | 116.8° | 120.0° |
| C6 | C5 | H7 | 107.8° | 109.5° |
| C6 | C5 | H6 | 107.8° | 109.4° |
| O | C6 | N | 122.0° | 120.0° |
| C6 | N | C7 | 124.9° | 120.6° |
| C6 | N | C12 | 120.8° | 120.6° |
| N | C7 | C8 | 111.0° | 108.7° |
| C7 | N | C12 | 114.2° | 118.8° |
| N | C7 | H9 | 109.1° | 109.6° |
| N | C7 | H8 | 109.1° | 109.7° |
| C7 | C8 | C9 | 110.4° | 109.4° |
| C8 | C7 | H9 | 109.1° | 109.6° |
| C8 | C7 | H8 | 109.1° | 109.6° |
| C7 | C8 | H10 | 109.2° | 109.5° |
| C7 | C8 | H11 | 109.3° | 109.5° |
| C8 | C9 | C10 | 111.5° | 109.5° |
| C9 | C8 | H10 | 109.2° | 109.5° |
| C9 | C8 | H11 | 109.2° | 109.5° |
| C8 | C9 | H12 | 108.9° | 109.4° |
| C8 | C9 | H13 | 109.0° | 109.5° |
| C9 | C10 | C11 | 112.0° | 109.5° |
| C9 | C10 | C12 | 108.3° | 109.3° |
| C9 | C10 | H | 108.0° | 109.5° |
| C10 | C9 | H12 | 109.0° | 109.5° |
| C10 | C9 | H13 | 108.9° | 109.5° |
| C10 | C11 | N1 | 116.1° | 120.0° |
| C10 | C11 | O1 | 121.2° | 120.0° |
| C11 | C10 | C12 | 111.9° | 109.5° |
| C11 | C10 | H | 108.3° | 109.5° |
| N1 | C11 | O1 | 122.7° | 120.0° |
| C11 | N1 | H15 | 120.0° | 119.9° |
| C11 | N1 | H14 | 120.0° | 120.0° |
| C10 | C12 | N | 110.2° | 108.7° |
| C12 | C10 | H | 108.1° | 109.5° |
| C10 | C12 | H16 | 109.3° | 109.6° |
| C10 | C12 | H17 | 109.3° | 109.5° |
| N | C12 | H16 | 109.3° | 109.6° |
| N | C12 | H17 | 109.3° | 109.7° |
| H15 | N1 | H14 | 120.0° | 120.1° |
| H7 | C5 | H6 | 109.5° | 109.4° |
| H9 | C7 | H8 | 109.5° | 109.6° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.4° | 109.6° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 2.0° | 0.0° |
| C | S | C1 | C4 | 178.8° | 179.5° |
| S | C | H2 | H1 | 120.0° | 119.9° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C4 | 179.3° | 179.5° |
| S | C1 | C2 | S1 | 179.0° | 180.0° |
| S | C1 | C4 | C3 | 179.8° | 180.0° |
| S | C1 | C4 | C5 | 1.0° | 0.2° |
| S | C1 | C2 | H4 | 1.0° | 0.3° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 179.9° |
| C1 | C2 | S1 | H4 | 180.0° | 179.7° |
| C1 | C2 | S1 | C3 | 0.7° | 0.3° |
| C2 | C1 | C4 | C3 | 0.5° | 0.5° |
| C2 | C1 | C4 | C5 | 179.7° | 179.7° |
| C2 | S1 | C3 | C4 | 1.0° | 0.0° |
| S1 | C2 | C1 | C4 | 0.3° | 0.5° |
| C2 | S1 | C3 | H5 | 179.0° | 180.0° |
| S1 | C3 | C4 | H5 | 180.0° | 180.0° |
| S1 | C3 | C4 | C1 | 1.0° | 0.3° |
| S1 | C3 | C4 | C5 | 179.7° | 180.0° |
| C3 | S1 | C2 | H4 | 179.3° | 180.0° |
| C3 | C4 | C1 | C5 | 179.2° | 179.7° |
| C3 | C4 | C5 | C6 | 122.4° | 95.0° |
| C3 | C4 | C5 | H7 | 1.5° | 25.1° |
| C3 | C4 | C5 | H6 | 116.6° | 145.0° |
| C1 | C4 | C5 | C6 | 58.4° | 84.7° |
| C1 | C4 | C5 | H7 | 179.4° | 155.2° |
| C1 | C4 | C5 | H6 | 62.5° | 35.2° |
| C1 | C4 | C3 | H5 | 179.0° | 179.7° |
| C4 | C1 | C2 | H4 | 179.8° | 179.8° |
| C4 | C5 | C6 | H7 | 120.9° | 120.1° |
| C4 | C5 | C6 | H6 | 120.9° | 120.0° |
| C4 | C5 | C6 | O | 17.5° | 0.1° |
| C4 | C5 | C6 | N | 164.4° | 180.0° |
| C4 | C5 | H7 | H6 | 117.1° | 120.0° |
| C5 | C4 | C3 | H5 | 0.3° | 0.0° |
| C5 | C6 | O | N | 178.0° | 179.9° |
| C5 | C6 | N | C7 | 0.8° | 0.0° |
| C5 | C6 | N | C12 | 174.8° | 180.0° |
| C6 | C5 | H7 | H6 | 117.1° | 119.9° |
| O | C6 | N | C7 | 178.9° | 180.0° |
| O | C6 | N | C12 | 3.4° | 0.0° |
| O | C6 | C5 | H7 | 103.5° | 120.0° |
| O | C6 | C5 | H6 | 138.4° | 120.1° |
| C6 | N | C7 | C12 | 175.8° | 180.0° |
| C6 | N | C7 | C8 | 127.8° | 126.4° |
| C6 | N | C12 | C10 | 124.7° | 126.4° |
| N | C6 | C5 | H7 | 74.7° | 59.9° |
| N | C6 | C5 | H6 | 43.5° | 60.0° |
| C6 | N | C7 | H9 | 112.0° | 6.6° |
| C6 | N | C7 | H8 | 7.6° | 113.8° |
| C6 | N | C12 | H16 | 115.2° | 113.8° |
| C6 | N | C12 | H17 | 4.6° | 6.6° |
| N | C7 | C8 | H9 | 120.2° | 119.9° |
| N | C7 | C8 | H8 | 120.2° | 119.9° |
| N | C7 | C8 | C9 | 52.4° | 54.6° |
| C7 | N | C12 | C10 | 59.3° | 53.6° |
| N | C7 | H9 | H8 | 119.3° | 120.4° |
| N | C7 | C8 | H10 | 172.5° | 174.6° |
| N | C7 | C8 | H11 | 67.7° | 65.4° |
| C7 | N | C12 | H16 | 60.8° | 66.1° |
| C7 | N | C12 | H17 | 179.4° | 173.4° |
| C7 | C8 | C9 | H10 | 120.1° | 120.0° |
| C7 | C8 | C9 | H11 | 120.2° | 120.0° |
| C7 | C8 | C9 | C10 | 54.6° | 61.3° |
| C8 | C7 | N | C12 | 56.3° | 53.6° |
| C8 | C7 | H9 | H8 | 119.3° | 120.3° |
| C7 | C8 | H10 | H11 | 119.6° | 120.0° |
| C7 | C8 | C9 | H12 | 65.7° | 58.7° |
| C7 | C8 | C9 | H13 | 174.9° | 178.6° |
| C8 | C9 | C10 | H12 | 120.3° | 120.0° |
| C8 | C9 | C10 | H13 | 120.3° | 120.0° |
| C8 | C9 | C10 | C11 | 179.3° | 178.7° |
| C8 | C9 | C10 | C12 | 56.7° | 61.3° |
| C9 | C8 | C7 | H9 | 67.8° | 174.4° |
| C9 | C8 | C7 | H8 | 172.6° | 65.3° |
| C9 | C8 | H10 | H11 | 119.6° | 120.0° |
| C8 | C9 | C10 | H | 60.2° | 58.7° |
| C8 | C9 | H12 | H13 | 119.1° | 120.0° |
| C9 | C10 | C11 | C12 | 121.9° | 119.8° |
| C9 | C10 | C11 | H | 119.0° | 120.1° |
| C9 | C10 | C11 | N1 | 114.8° | 180.0° |
| C9 | C10 | C11 | O1 | 66.1° | 0.1° |
| C9 | C10 | C12 | H | 116.9° | 120.0° |
| C9 | C10 | C12 | N | 57.7° | 54.7° |
| C10 | C9 | C8 | H10 | 174.7° | 178.6° |
| C10 | C9 | C8 | H11 | 65.5° | 58.6° |
| C10 | C9 | H12 | H13 | 119.1° | 120.0° |
| C9 | C10 | C12 | H16 | 62.4° | 65.2° |
| C9 | C10 | C12 | H17 | 177.9° | 174.6° |
| C10 | C11 | N1 | O1 | 179.1° | 179.9° |
| C11 | C10 | C12 | H | 119.2° | 120.0° |
| C11 | C10 | C12 | N | 178.3° | 174.6° |
| C10 | C11 | N1 | H15 | 179.0° | 0.1° |
| C10 | C11 | N1 | H14 | 0.9° | 179.7° |
| C11 | C10 | C9 | H12 | 60.4° | 61.3° |
| C11 | C10 | C9 | H13 | 59.0° | 58.7° |
| C11 | C10 | C12 | H16 | 61.6° | 54.8° |
| C11 | C10 | C12 | H17 | 58.2° | 65.5° |
| N1 | C11 | C10 | C12 | 123.3° | 60.1° |
| C11 | N1 | H15 | H14 | 180.0° | 179.6° |
| N1 | C11 | C10 | H | 4.2° | 60.0° |
| O1 | C11 | C10 | C12 | 55.8° | 119.9° |
| O1 | C11 | N1 | H15 | 0.0° | 180.0° |
| O1 | C11 | N1 | H14 | 180.0° | 0.3° |
| O1 | C11 | C10 | H | 174.9° | 120.0° |
| C10 | C12 | N | H16 | 120.1° | 119.8° |
| C10 | C12 | N | H17 | 120.1° | 119.8° |
| C12 | C10 | C9 | H12 | 63.6° | 58.6° |
| C12 | C10 | C9 | H13 | 177.0° | 178.6° |
| C10 | C12 | H16 | H17 | 119.6° | 120.2° |
| C12 | N | C7 | H9 | 63.9° | 173.5° |
| C12 | N | C7 | H8 | 176.5° | 66.2° |
| N | C12 | C10 | H | 59.1° | 65.4° |
| N | C12 | H16 | H17 | 119.7° | 120.5° |
| H9 | C7 | C8 | H10 | 52.3° | 65.5° |
| H9 | C7 | C8 | H11 | 172.1° | 54.5° |
| H8 | C7 | C8 | H10 | 67.3° | 54.7° |
| H8 | C7 | C8 | H11 | 52.5° | 174.7° |
| H10 | C8 | C9 | H12 | 54.4° | 61.4° |
| H10 | C8 | C9 | H13 | 65.0° | 58.6° |
| H11 | C8 | C9 | H12 | 174.2° | 178.6° |
| H11 | C8 | C9 | H13 | 54.8° | 61.4° |
| H | C10 | C9 | H12 | 179.5° | 178.7° |
| H | C10 | C9 | H13 | 60.1° | 61.4° |
| H | C10 | C12 | H16 | 179.2° | 174.8° |
| H | C10 | C12 | H17 | 61.0° | 54.5° |
| H2 | C | H1 | H3 | 120.0° | 120.1° |
